[Pw_forum] Regarding the installation problem in running configure.
Surender
surender_kumar at iitb.ac.in
Thu Feb 11 20:42:52 CET 2016
Hi,
You are right "fftw3.f" doesn't have to be in FFTXLib folder because QE
doesn't provide it. And I think, you have already downloaded the
fftw-3.3.4 package. Now you can try to compile it, follow these steps one
by one
(1) Go to fftw-3.3.4 folder
(2) Let's say, you want to install the libraries in "/home/vipin/fftw"
using GCC compilers, then run (its a single command)
./configure --prefix="/home/vipin/fftw" --enable-shared --enable-threads
--enable-openmp F77=gfortran CC=gcc FFLAGS=-O3 CFLAGS=-O3
(3) If above step finishes with out error then run these two commands
make all
make install
(4) If everything goes fine you will have your "fftw3.f" file in
"/home/vipin/fftw/include" folder. You will also have to update the
LD_LIBRARY_PATH. Add the following line into your bashrc (a hidden file in
your home folder, it can be listed using "ls -a" command)
export LD_LIBRARY_PATH="/home/vipin/fftw":${LD_LIBRARY_PATH}
And run the following command
. ~/.bashrc
(5) Now go to your QE directory and follow the steps outlined in my last
email.
Surender
> hi surender,
> actually FFTXLib is already there below I have list all the tools of my
> espresso library but it does not have that file fftw3.f what should I do
> now?
>
>
> inspiron at DELL ~
> $ ssh vipin at 10.111.102.145
> vipin at 10.111.102.145's password:
> Last login: Thu Feb 11 18:48:39 2016 from 10.111.102.54
> [vipin at localhost ~]$ ls
> Desktop DFTBP fftw-3.3.4 Quantum_Espresso
> [vipin at localhost ~]$ cd Quantum_Espresso/
> [vipin at localhost Quantum_Espresso]$ ls
> espresso-5.3.0 espresso-5.3.0.tar.gz
> [vipin at localhost Quantum_Espresso]$ cd espresso-5.3.0
> [vipin at localhost espresso-5.3.0]$ ls
> archive COUPLE environment_variables include make.sys PW
> bin CPV FFTXlib install Modules README
> clib dev-tools flib License PP
> configure Doc foo Makefile pseudo
> [vipin at localhost espresso-5.3.0]$
>
>
> *Tushar Gupta.*
>
> On Thu, Feb 11, 2016 at 10:02 PM, Surender <surender_kumar at iitb.ac.in>
> wrote:
>
>> Hi,
>> I will suggest you to first ask the system administrator whether he had
>> already installed the FFTW library somewhere? If he hadn't then you can
>> ask him to do the same or you can install it in your home directory (I
>> can
>> help with the installation).
>>
>> Surender
>>
>> > Thank you so much surender but as I runned the locate fftw.f command
>> it
>> > showed the following response. it is not able to find the concerned
>> > directory.
>> >
>> > [vipin at localhost espresso-5.3.0]$ locate fftw3.f
>> > warning: locate: could not open database: /var/lib/slocate/slocate.db:
>> No
>> > such file or directory
>> > warning: You need to run the 'updatedb' command (as root) to create
>> the
>> > database.
>> > Please have a look at /etc/updatedb.conf to enable the daily cron job.
>> >
>> > Regards:
>> > Tushar
>> >
>> >
>> > *Tushar Gupta.*
>> >
>> > On Thu, Feb 11, 2016 at 3:47 PM, Surender <surender_kumar at iitb.ac.in>
>> > wrote:
>> >
>> >> Hi
>> >> Even for CentOS the procedure is same, first locate fftw3.f file by
>> >> running
>> >> locate fftw3.f (in terminal)
>> >>
>> >> === sample output ====
>> >> /export/apps/fftw3/intel/float/include/fftw3.f
>> >> /export/apps/intel/Compiler/11.1/069/mkl/include/fftw/fftw3.f
>> >> /export/apps/intel/Compiler/11.1/073/mkl/include/fftw/fftw3.f
>> >>
>> >> So my fftw3.f is located in /export/apps/fftw3/intel/float/include
>> (if
>> >> available, you can try the intel version as well), now change your
>> >> IFLAGS
>> >> in make.sys file and it should look like
>> >>
>> >> IFLAGS = -I../include
>> -I/export/apps/fftw3/intel/float/include
>> >>
>> >> And if it doesn't work the copy and paste the fftw3.f file in FFTXlib
>> >> folder in espresso-5.3.0. If you can't locate fftw3.f then you will
>> have
>> >> to ask your sysadmin either to locate or install the same.
>> >>
>> >> Surender Kumar
>> >>
>> >> PS : Both options worked for me (Cluster with CentOS release 5.4)
>> >>
>> >> > Hi surender
>> >> > my OS is centOS.
>> >> >
>> >> > Thanks.
>> >> > Tushar
>> >> >
>> >> > *Tushar Gupta.*
>> >> >
>> >> > On Thu, Feb 11, 2016 at 2:19 AM, Surender
>> <surender_kumar at iitb.ac.in>
>> >> > wrote:
>> >> >
>> >> >> Hi Tushar,
>> >> >>
>> >> >> You didn't mentions your OS so I assume its Ubuntu and you have
>> >> already
>> >> >> installed "libfftw3-dev" package. Now you can try the following,
>> >> first
>> >> >> find out the location of "fftw3.f" and then add it to your IFLAGS
>> in
>> >> >> "make.sys" file. For Ubuntu 12.04 LTS this file is located in
>> >> >> "/usr/include/". After adding to IFLAGS, it should look like
>> >> >>
>> >> >> IFLAGS = -I../include -I/usr/include/
>> >> >>
>> >> >> If above doesn't work, then try to copy the file into FFTXlib
>> folder
>> >> >> located in your main QE directory and have look at the discussion
>> >> >> http://www.mail-archive.com/pw_forum%40pwscf.org/msg27600.html
>> >> >>
>> >> >> HTH
>> >> >> Surender Kumar
>> >> >>
>> >> >> > Dear all,
>> >> >> >
>> >> >> > I am a novice to this field of computational studies and i am
>> >> trying
>> >> >> to
>> >> >> > install quantum espresso version 5.3.0 in linux so as I run the
>> >> >> > configuration file I am getting an error which says unable to
>> find
>> >> a
>> >> >> > fftw3.f file. I am unable to figure out what to do next.
>> >> >> > I will be even more grateful if any body could suggest me a good
>> >> >> reference
>> >> >> > so that I can clear my basics in this field of computational
>> >> studies
>> >> >> > particularly with this quantum espresso.
>> >> >> > Please try to respond in a simplest manner possible.
>> >> >> >
>> >> >> >
>> >> >> > Thanks and Regards:
>> >> >> > *Tushar Gupta.*
>> >> >> > _______________________________________________
>> >> >> > Pw_forum mailing list
>> >> >> > Pw_forum at pwscf.org
>> >> >> > http://pwscf.org/mailman/listinfo/pw_forum
>> >> >>
>> >> >>
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